REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3k14_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDFRIGQGYD VHQLVPGRPL IIGGVTIPYE RGLLXXXDAD VLLHAITDAL DATA SEQUENCE FGAAALGDIG RHFSDTXXXX XXADSRALLR ECASRVAQAG FAIRNVDSTI DATA SEQUENCE IAQAPKLAPH IDAMRANIAA DLDLPLDRVN VKAKTNEKLG YLGRGEGIEA DATA SEQUENCE QAAALVVR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.229 176.300 -0.118 0.000 1.140 1 M CA 0.000 55.258 55.300 -0.071 0.000 0.988 1 M CB 0.000 32.473 32.600 -0.212 0.000 1.302 2 D N 1.377 121.627 120.400 -0.249 0.000 2.639 2 D HA 0.594 5.234 4.640 0.000 0.000 0.233 2 D C -1.200 175.031 176.300 -0.115 0.000 1.161 2 D CA 0.066 54.003 54.000 -0.105 0.000 1.003 2 D CB -0.987 39.772 40.800 -0.068 0.000 1.034 2 D HN 0.369 nan 8.370 nan 0.000 0.514 3 F N 1.804 121.804 119.950 0.084 0.000 2.418 3 F HA 0.416 4.943 4.527 0.001 0.000 0.341 3 F C 1.296 177.146 175.800 0.083 0.000 1.120 3 F CA -0.145 57.906 58.000 0.085 0.000 1.232 3 F CB 0.755 39.786 39.000 0.051 0.000 1.175 3 F HN -0.106 nan 8.300 nan 0.000 0.569 4 R N 3.231 123.883 120.500 0.254 0.000 2.725 4 R HA 0.585 4.925 4.340 0.000 0.000 0.277 4 R C -0.950 175.393 176.300 0.071 0.000 0.987 4 R CA -0.853 55.316 56.100 0.116 0.000 0.901 4 R CB 2.067 32.370 30.300 0.005 0.000 1.207 4 R HN 0.789 nan 8.270 nan 0.000 0.463 5 I N -2.013 118.579 120.570 0.038 0.000 2.607 5 I HA 0.893 5.063 4.170 0.000 0.000 0.305 5 I C -0.025 176.087 176.117 -0.008 0.000 0.995 5 I CA -0.837 60.473 61.300 0.016 0.000 1.148 5 I CB 2.424 40.435 38.000 0.019 0.000 1.323 5 I HN 0.546 nan 8.210 nan 0.000 0.461 6 G N 3.733 112.528 108.800 -0.009 0.000 2.612 6 G HA2 0.638 4.598 3.960 0.000 0.000 0.298 6 G HA3 0.638 4.598 3.960 0.000 0.000 0.298 6 G C -1.664 173.243 174.900 0.011 0.000 1.336 6 G CA -0.629 44.467 45.100 -0.007 0.000 0.953 6 G HN 0.855 nan 8.290 nan 0.000 0.482 7 Q N -0.556 119.260 119.800 0.027 0.000 2.389 7 Q HA 0.795 5.136 4.340 0.000 0.000 0.277 7 Q C -0.433 175.609 176.000 0.070 0.000 1.082 7 Q CA -0.931 54.898 55.803 0.044 0.000 0.810 7 Q CB 2.148 30.911 28.738 0.042 0.000 1.374 7 Q HN 1.012 nan 8.270 nan 0.000 0.422 8 G N 0.488 109.343 108.800 0.091 0.000 2.612 8 G HA2 0.578 4.538 3.960 0.000 0.000 0.298 8 G HA3 0.578 4.538 3.960 0.000 0.000 0.298 8 G C -2.345 172.668 174.900 0.189 0.000 1.336 8 G CA -0.839 44.337 45.100 0.127 0.000 0.953 8 G HN 0.618 nan 8.290 nan 0.000 0.482 9 Y N 0.900 121.238 120.300 0.063 0.000 2.457 9 Y HA 0.644 5.194 4.550 0.000 0.000 0.343 9 Y C -1.669 174.283 175.900 0.086 0.000 0.994 9 Y CA -0.816 57.323 58.100 0.065 0.000 1.031 9 Y CB 2.752 41.244 38.460 0.052 0.000 1.246 9 Y HN 0.644 nan 8.280 nan 0.000 0.449 10 D N 3.218 123.232 120.400 -0.645 0.000 2.655 10 D HA 0.597 5.237 4.640 0.000 0.000 0.229 10 D C -2.038 173.889 176.300 -0.623 0.000 1.229 10 D CA -0.261 53.444 54.000 -0.493 0.000 0.807 10 D CB 2.663 43.447 40.800 -0.027 0.000 1.514 10 D HN 0.539 nan 8.370 nan 0.000 0.444 11 V N 2.774 122.468 119.914 -0.368 0.000 3.012 11 V HA 0.560 4.680 4.120 0.000 0.000 0.307 11 V C -1.778 174.204 176.094 -0.187 0.000 1.166 11 V CA -0.310 61.884 62.300 -0.176 0.000 0.974 11 V CB 2.144 33.912 31.823 -0.092 0.000 1.040 11 V HN 0.726 nan 8.190 nan 0.000 0.428 12 H N 3.497 122.554 119.070 -0.021 0.000 2.851 12 H HA 0.430 4.986 4.556 0.000 0.000 0.372 12 H C -0.999 174.332 175.328 0.005 0.000 1.158 12 H CA -0.678 55.368 56.048 -0.003 0.000 1.159 12 H CB 2.399 32.160 29.762 -0.001 0.000 1.757 12 H HN 0.666 nan 8.280 nan 0.000 0.546 13 Q N 1.421 121.283 119.800 0.102 0.000 2.364 13 Q HA 0.136 4.476 4.340 0.000 0.000 0.267 13 Q C -0.598 175.458 176.000 0.094 0.000 0.999 13 Q CA -0.294 55.550 55.803 0.069 0.000 0.886 13 Q CB 1.324 30.080 28.738 0.030 0.000 1.243 13 Q HN 0.166 nan 8.270 nan 0.000 0.415 14 L N 3.994 125.272 121.223 0.091 0.000 2.316 14 L HA 0.427 4.767 4.340 0.000 0.000 0.280 14 L C -0.978 175.943 176.870 0.086 0.000 1.006 14 L CA -0.501 54.399 54.840 0.100 0.000 0.836 14 L CB 1.394 43.529 42.059 0.126 0.000 1.221 14 L HN 0.456 nan 8.230 nan 0.000 0.418 15 V N 2.900 122.853 119.914 0.065 0.000 3.078 15 V HA 0.805 4.925 4.120 0.000 0.000 0.311 15 V C -2.737 173.368 176.094 0.019 0.000 1.138 15 V CA -2.384 59.939 62.300 0.039 0.000 1.007 15 V CB 1.747 33.588 31.823 0.029 0.000 1.045 15 V HN 0.554 nan 8.190 nan 0.000 0.432 16 P HA 0.478 nan 4.420 nan 0.000 0.269 16 P C 0.842 178.135 177.300 -0.013 0.000 1.209 16 P CA 1.653 64.736 63.100 -0.028 0.000 0.776 16 P CB 0.952 32.629 31.700 -0.038 0.000 0.876 17 G N 0.714 109.504 108.800 -0.017 0.000 2.229 17 G HA2 -0.131 3.829 3.960 0.000 0.000 0.189 17 G HA3 -0.131 3.829 3.960 0.000 0.000 0.189 17 G C 0.084 174.981 174.900 -0.005 0.000 1.000 17 G CA -0.492 44.602 45.100 -0.010 0.000 0.663 17 G HN 0.513 nan 8.290 nan 0.000 0.493 18 R N 0.538 121.038 120.500 -0.001 0.000 2.795 18 R HA 0.587 4.928 4.340 0.000 0.000 0.275 18 R C -2.728 173.573 176.300 0.001 0.000 0.981 18 R CA -1.666 54.434 56.100 0.000 0.000 0.917 18 R CB 2.050 32.353 30.300 0.004 0.000 1.202 18 R HN 0.143 nan 8.270 nan 0.000 0.469 19 P HA 0.161 nan 4.420 nan 0.000 0.274 19 P C -0.630 176.662 177.300 -0.013 0.000 1.237 19 P CA -0.620 62.475 63.100 -0.009 0.000 0.793 19 P CB 0.763 32.451 31.700 -0.021 0.000 0.977 20 L N 2.902 124.120 121.223 -0.009 0.000 2.264 20 L HA 0.421 4.761 4.340 0.000 0.000 0.287 20 L C -0.641 176.181 176.870 -0.080 0.000 1.039 20 L CA -0.209 54.614 54.840 -0.029 0.000 0.829 20 L CB -0.492 41.573 42.059 0.010 0.000 1.211 20 L HN 0.197 nan 8.230 nan 0.000 0.427 21 I N 6.640 127.148 120.570 -0.102 0.000 2.410 21 I HA 0.441 4.612 4.170 0.000 0.000 0.286 21 I C -0.686 175.343 176.117 -0.147 0.000 1.009 21 I CA -0.259 60.968 61.300 -0.121 0.000 1.111 21 I CB 1.375 39.309 38.000 -0.111 0.000 1.262 21 I HN 0.452 nan 8.210 nan 0.000 0.443 22 I N 4.960 125.447 120.570 -0.138 0.000 2.499 22 I HA 0.425 4.595 4.170 0.000 0.000 0.288 22 I C 0.805 176.859 176.117 -0.105 0.000 1.048 22 I CA -0.594 60.626 61.300 -0.133 0.000 1.062 22 I CB 2.039 39.968 38.000 -0.118 0.000 1.238 22 I HN 0.807 nan 8.210 nan 0.000 0.426 23 G N 4.051 112.791 108.800 -0.101 0.000 2.249 23 G HA2 -0.113 3.847 3.960 0.000 0.000 0.273 23 G HA3 -0.113 3.847 3.960 0.000 0.000 0.273 23 G C 0.999 175.861 174.900 -0.063 0.000 1.036 23 G CA 0.615 45.673 45.100 -0.070 0.000 0.824 23 G HN 1.643 nan 8.290 nan 0.000 0.504 24 G N -3.175 105.578 108.800 -0.078 0.000 2.189 24 G HA2 -0.049 3.912 3.960 0.000 0.000 0.267 24 G HA3 -0.049 3.912 3.960 0.000 0.000 0.267 24 G C 0.395 175.259 174.900 -0.060 0.000 0.975 24 G CA 0.710 45.771 45.100 -0.065 0.000 0.644 24 G HN 1.706 nan 8.290 nan 0.000 0.537 25 V N 1.409 121.279 119.914 -0.072 0.000 2.398 25 V HA 0.546 4.666 4.120 0.000 0.000 0.286 25 V C 0.664 176.689 176.094 -0.116 0.000 1.026 25 V CA -0.192 62.062 62.300 -0.077 0.000 0.868 25 V CB 1.689 33.471 31.823 -0.068 0.000 0.982 25 V HN 0.247 nan 8.190 nan 0.000 0.443 26 T N 6.937 121.432 114.554 -0.098 0.000 2.761 26 T HA 0.532 4.883 4.350 0.000 0.000 0.296 26 T C -0.104 174.503 174.700 -0.155 0.000 0.934 26 T CA 0.253 62.292 62.100 -0.103 0.000 1.091 26 T CB -0.002 68.830 68.868 -0.060 0.000 0.896 26 T HN 0.384 nan 8.240 nan 0.000 0.515 27 I N 6.652 127.109 120.570 -0.188 0.000 2.378 27 I HA 0.318 4.489 4.170 0.000 0.000 0.291 27 I C -1.978 174.092 176.117 -0.077 0.000 0.992 27 I CA -2.723 58.417 61.300 -0.266 0.000 1.154 27 I CB 1.898 39.659 38.000 -0.398 0.000 1.315 27 I HN 0.363 nan 8.210 nan 0.000 0.448 28 P HA 0.132 nan 4.420 nan 0.000 0.271 28 P C -1.392 176.008 177.300 0.167 0.000 1.226 28 P CA 0.258 63.394 63.100 0.060 0.000 0.765 28 P CB 0.612 32.349 31.700 0.061 0.000 0.835 29 Y N 0.298 120.583 120.300 -0.024 0.000 2.662 29 Y HA 0.325 4.875 4.550 -0.000 0.000 0.334 29 Y C 1.174 177.067 175.900 -0.012 0.000 1.185 29 Y CA -0.205 57.887 58.100 -0.015 0.000 1.074 29 Y CB 0.656 39.104 38.460 -0.021 0.000 1.330 29 Y HN 0.290 nan 8.280 nan 0.000 0.458 30 E N 2.485 122.286 120.200 -0.664 0.000 2.478 30 E HA 0.152 4.503 4.350 0.000 0.000 0.198 30 E C 0.124 176.522 176.600 -0.337 0.000 1.046 30 E CA 0.975 57.102 56.400 -0.455 0.000 0.870 30 E CB -0.053 29.361 29.700 -0.477 0.000 0.818 30 E HN 0.517 nan 8.360 nan 0.000 0.527 31 R N -2.466 117.845 120.500 -0.315 0.000 2.867 31 R HA 0.704 5.044 4.340 0.000 0.000 0.268 31 R C -0.070 176.318 176.300 0.146 0.000 1.014 31 R CA -0.344 55.749 56.100 -0.012 0.000 0.946 31 R CB 2.503 32.847 30.300 0.074 0.000 1.208 31 R HN 0.239 nan 8.270 nan 0.000 0.477 32 G N 0.580 109.434 108.800 0.091 0.000 2.695 32 G HA2 0.529 4.489 3.960 0.000 0.000 0.290 32 G HA3 0.529 4.489 3.960 0.000 0.000 0.290 32 G C -1.442 173.485 174.900 0.045 0.000 1.410 32 G CA -0.844 44.294 45.100 0.063 0.000 0.844 32 G HN 0.258 nan 8.290 nan 0.000 0.478 33 L N 0.726 121.953 121.223 0.006 0.000 2.312 33 L HA 0.472 4.812 4.340 0.000 0.000 0.281 33 L C 0.250 177.126 176.870 0.010 0.000 1.070 33 L CA -0.570 54.271 54.840 0.002 0.000 0.805 33 L CB 1.236 43.243 42.059 -0.086 0.000 1.174 33 L HN 0.244 nan 8.230 nan 0.000 0.434 39 A N 0.748 123.471 122.820 -0.160 0.000 2.822 39 A HA -0.180 4.140 4.320 0.000 0.000 0.287 39 A C 0.186 177.349 177.584 -0.702 0.000 1.479 39 A CA 0.950 52.694 52.037 -0.488 0.000 0.779 39 A CB -2.070 16.651 19.000 -0.465 0.000 1.022 39 A HN 0.438 nan 8.150 nan 0.000 0.532 40 D N 0.259 120.264 120.400 -0.659 0.000 2.455 40 D HA 0.269 4.909 4.640 0.000 0.000 0.234 40 D C 1.281 177.156 176.300 -0.709 0.000 1.224 40 D CA 0.826 54.481 54.000 -0.574 0.000 0.999 40 D CB 0.684 41.256 40.800 -0.381 0.000 1.072 40 D HN 0.440 nan 8.370 nan 0.000 0.514 41 V N 5.098 124.755 119.914 -0.429 0.000 2.392 41 V HA -0.247 3.873 4.120 0.000 0.000 0.249 41 V C 2.119 178.146 176.094 -0.112 0.000 1.059 41 V CA 1.551 63.756 62.300 -0.159 0.000 1.051 41 V CB -0.243 31.574 31.823 -0.010 0.000 0.658 41 V HN 0.527 nan 8.190 nan 0.000 0.455 42 L N -0.416 120.728 121.223 -0.131 0.000 2.044 42 L HA -0.034 4.306 4.340 0.000 0.000 0.205 42 L C 2.162 179.001 176.870 -0.052 0.000 1.075 42 L CA 1.996 56.792 54.840 -0.074 0.000 0.747 42 L CB -0.553 41.464 42.059 -0.070 0.000 0.903 42 L HN 0.292 nan 8.230 nan 0.000 0.435 43 L N -1.256 119.911 121.223 -0.093 0.000 2.093 43 L HA -0.217 4.124 4.340 0.000 0.000 0.208 43 L C 2.514 179.441 176.870 0.096 0.000 1.085 43 L CA 1.370 56.195 54.840 -0.026 0.000 0.755 43 L CB -0.964 41.067 42.059 -0.047 0.000 0.904 43 L HN 0.444 nan 8.230 nan 0.000 0.435 44 H N -0.228 118.857 119.070 0.025 0.000 2.321 44 H HA -0.144 4.412 4.556 0.000 0.000 0.300 44 H C 2.393 177.759 175.328 0.063 0.000 1.087 44 H CA 0.810 56.900 56.048 0.071 0.000 1.319 44 H CB 0.077 29.904 29.762 0.109 0.000 1.379 44 H HN 0.397 nan 8.280 nan 0.000 0.501 45 A N 1.104 124.014 122.820 0.151 0.000 1.902 45 A HA -0.143 4.178 4.320 0.000 0.000 0.217 45 A C 2.395 180.022 177.584 0.072 0.000 1.181 45 A CA 1.330 53.423 52.037 0.093 0.000 0.623 45 A CB -0.643 18.381 19.000 0.040 0.000 0.818 45 A HN 0.307 nan 8.150 nan 0.000 0.443 46 I N -0.558 120.040 120.570 0.046 0.000 2.252 46 I HA -0.214 3.957 4.170 0.000 0.000 0.245 46 I C 2.595 178.703 176.117 -0.016 0.000 1.102 46 I CA 1.668 62.975 61.300 0.011 0.000 1.385 46 I CB -0.673 37.324 38.000 -0.006 0.000 1.064 46 I HN 0.254 nan 8.210 nan 0.000 0.414 47 T N 0.044 114.602 114.554 0.007 0.000 2.652 47 T HA -0.232 4.119 4.350 0.000 0.000 0.267 47 T C 1.583 176.264 174.700 -0.032 0.000 1.039 47 T CA 1.818 63.884 62.100 -0.057 0.000 1.153 47 T CB -0.347 68.578 68.868 0.096 0.000 0.863 47 T HN 0.282 nan 8.240 nan 0.000 0.428 48 D N 0.898 121.370 120.400 0.120 0.000 2.123 48 D HA -0.016 4.624 4.640 0.000 0.000 0.196 48 D C 2.302 178.663 176.300 0.102 0.000 0.992 48 D CA 1.228 55.331 54.000 0.172 0.000 0.833 48 D CB -0.464 40.435 40.800 0.165 0.000 0.954 48 D HN 0.386 nan 8.370 nan 0.000 0.455 49 A N 0.133 122.982 122.820 0.048 0.000 1.933 49 A HA -0.127 4.194 4.320 0.000 0.000 0.218 49 A C 2.394 179.962 177.584 -0.027 0.000 1.175 49 A CA 0.952 53.001 52.037 0.020 0.000 0.628 49 A CB -0.687 18.322 19.000 0.014 0.000 0.814 49 A HN 0.250 nan 8.150 nan 0.000 0.444 50 L N -2.095 119.073 121.223 -0.091 0.000 2.027 50 L HA -0.133 4.207 4.340 0.000 0.000 0.206 50 L C 2.448 179.221 176.870 -0.162 0.000 1.074 50 L CA 1.176 55.913 54.840 -0.171 0.000 0.745 50 L CB -0.602 41.295 42.059 -0.269 0.000 0.898 50 L HN 0.329 nan 8.230 nan 0.000 0.433 51 F N 0.480 120.373 119.950 -0.096 0.000 2.161 51 F HA -0.155 4.372 4.527 0.000 0.000 0.300 51 F C 2.450 178.189 175.800 -0.101 0.000 1.089 51 F CA 1.287 59.209 58.000 -0.130 0.000 1.282 51 F CB -1.436 37.477 39.000 -0.146 0.000 1.010 51 F HN 0.029 nan 8.300 nan 0.000 0.485 52 G N -0.777 108.088 108.800 0.108 0.000 2.402 52 G HA2 -0.137 3.823 3.960 0.000 0.000 0.216 52 G HA3 -0.137 3.823 3.960 0.000 0.000 0.216 52 G C 1.916 176.794 174.900 -0.037 0.000 1.162 52 G CA 0.795 45.920 45.100 0.041 0.000 0.777 52 G HN 0.458 nan 8.290 nan 0.000 0.539 53 A N 0.969 123.737 122.820 -0.087 0.000 1.972 53 A HA 0.316 4.636 4.320 0.000 0.000 0.219 53 A C 2.602 179.955 177.584 -0.385 0.000 1.169 53 A CA 2.087 54.021 52.037 -0.172 0.000 0.635 53 A CB -0.488 18.419 19.000 -0.155 0.000 0.810 53 A HN 0.795 nan 8.150 nan 0.000 0.446 54 A N -1.719 120.848 122.820 -0.422 0.000 2.251 54 A HA 0.495 4.816 4.320 0.000 0.000 0.209 54 A C 1.424 178.869 177.584 -0.233 0.000 1.187 54 A CA 1.095 52.721 52.037 -0.684 0.000 0.823 54 A CB -0.874 17.907 19.000 -0.366 0.000 0.846 54 A HN 2.008 nan 8.150 nan 0.000 0.486 55 A N -1.218 121.541 122.820 -0.102 0.000 2.745 55 A HA -0.158 4.162 4.320 0.000 0.000 0.296 55 A C 0.663 178.277 177.584 0.051 0.000 1.500 55 A CA 1.165 53.202 52.037 0.000 0.000 0.766 55 A CB -2.290 16.722 19.000 0.020 0.000 1.030 55 A HN 0.633 nan 8.150 nan 0.000 0.489 56 L N -1.190 120.085 121.223 0.087 0.000 2.700 56 L HA 0.459 4.800 4.340 0.000 0.000 0.234 56 L C 1.674 178.596 176.870 0.086 0.000 1.156 56 L CA 0.527 55.450 54.840 0.139 0.000 0.946 56 L CB -0.333 41.876 42.059 0.250 0.000 1.216 56 L HN 1.432 nan 8.230 nan 0.000 0.493 57 G N 1.533 110.348 108.800 0.025 0.000 2.603 57 G HA2 -0.267 3.693 3.960 0.000 0.000 0.245 57 G HA3 -0.267 3.693 3.960 0.000 0.000 0.245 57 G C -0.809 174.079 174.900 -0.020 0.000 1.195 57 G CA 0.093 45.174 45.100 -0.032 0.000 0.953 57 G HN 0.470 nan 8.290 nan 0.000 0.566 58 D N -1.742 118.602 120.400 -0.095 0.000 2.677 58 D HA 0.596 5.237 4.640 0.000 0.000 0.298 58 D C 1.177 177.406 176.300 -0.119 0.000 1.250 58 D CA -0.105 53.881 54.000 -0.024 0.000 0.888 58 D CB 0.559 41.377 40.800 0.030 0.000 1.397 58 D HN 0.913 nan 8.370 nan 0.000 0.461 59 I N 0.122 120.752 120.570 0.099 0.000 2.264 59 I HA -0.087 4.083 4.170 0.000 0.000 0.248 59 I C 1.932 178.060 176.117 0.018 0.000 1.111 59 I CA 2.122 63.513 61.300 0.153 0.000 1.382 59 I CB -0.283 37.877 38.000 0.267 0.000 1.060 59 I HN 0.618 nan 8.210 nan 0.000 0.418 60 G N 0.049 108.845 108.800 -0.007 0.000 2.422 60 G HA2 -0.203 3.758 3.960 0.000 0.000 0.218 60 G HA3 -0.203 3.758 3.960 0.000 0.000 0.218 60 G C 1.762 176.607 174.900 -0.093 0.000 1.140 60 G CA 0.317 45.403 45.100 -0.024 0.000 0.775 60 G HN 0.332 nan 8.290 nan 0.000 0.545 61 R N -0.874 119.523 120.500 -0.171 0.000 2.115 61 R HA 0.056 4.396 4.340 0.000 0.000 0.226 61 R C 2.249 178.286 176.300 -0.438 0.000 1.100 61 R CA 0.888 56.824 56.100 -0.275 0.000 0.980 61 R CB -0.243 29.873 30.300 -0.307 0.000 0.875 61 R HN 0.432 nan 8.270 nan 0.000 0.445 62 H N -1.146 117.566 119.070 -0.597 0.000 2.384 62 H HA 0.031 4.587 4.556 0.000 0.000 0.300 62 H C -0.075 174.863 175.328 -0.650 0.000 1.057 62 H CA 0.887 56.426 56.048 -0.850 0.000 1.370 62 H CB 0.386 29.214 29.762 -1.557 0.000 1.417 62 H HN 0.005 nan 8.280 nan 0.000 0.527 63 F N 0.946 120.937 119.950 0.068 0.000 2.451 63 F HA 0.253 4.780 4.527 0.000 0.000 0.367 63 F C 0.358 176.167 175.800 0.014 0.000 1.100 63 F CA -0.917 57.116 58.000 0.056 0.000 1.171 63 F CB 1.064 40.116 39.000 0.087 0.000 1.405 63 F HN -0.197 nan 8.300 nan 0.000 0.482 64 S N 0.942 116.719 115.700 0.128 0.000 2.528 64 S HA 0.337 4.808 4.470 0.000 0.000 0.277 64 S C 1.237 175.881 174.600 0.073 0.000 1.297 64 S CA 0.411 58.648 58.200 0.063 0.000 1.052 64 S CB 0.475 63.687 63.200 0.020 0.000 0.917 64 S HN 0.766 nan 8.310 nan 0.000 0.492 65 D N 2.963 123.395 120.400 0.054 0.000 2.378 65 D HA 0.169 4.809 4.640 0.000 0.000 0.222 65 D C 0.994 177.315 176.300 0.034 0.000 0.980 65 D CA 1.542 55.570 54.000 0.045 0.000 0.907 65 D CB -0.992 39.830 40.800 0.037 0.000 0.899 65 D HN 0.945 nan 8.370 nan 0.000 0.527 74 D N 1.313 121.688 120.400 -0.042 0.000 2.423 74 D HA 0.508 5.149 4.640 0.000 0.000 0.255 74 D C 1.049 177.329 176.300 -0.035 0.000 1.174 74 D CA 0.298 54.281 54.000 -0.029 0.000 1.008 74 D CB 0.643 41.424 40.800 -0.031 0.000 1.101 74 D HN 0.145 nan 8.370 nan 0.000 0.516 75 S N -0.875 114.822 115.700 -0.004 0.000 2.447 75 S HA -0.082 4.388 4.470 0.000 0.000 0.233 75 S C 1.745 176.334 174.600 -0.019 0.000 1.006 75 S CA 0.513 58.732 58.200 0.031 0.000 0.957 75 S CB -0.255 62.968 63.200 0.038 0.000 0.773 75 S HN 0.396 nan 8.310 nan 0.000 0.507 76 R N 1.222 121.697 120.500 -0.041 0.000 2.073 76 R HA 0.067 4.408 4.340 0.000 0.000 0.229 76 R C 2.628 178.891 176.300 -0.061 0.000 1.120 76 R CA 1.135 57.208 56.100 -0.046 0.000 0.967 76 R CB -0.471 29.804 30.300 -0.041 0.000 0.862 76 R HN 0.396 nan 8.270 nan 0.000 0.436 77 A N 1.548 124.322 122.820 -0.076 0.000 1.908 77 A HA -0.140 4.180 4.320 0.000 0.000 0.218 77 A C 2.194 179.675 177.584 -0.173 0.000 1.181 77 A CA 1.193 53.170 52.037 -0.100 0.000 0.627 77 A CB -0.586 18.356 19.000 -0.097 0.000 0.818 77 A HN 0.161 nan 8.150 nan 0.000 0.445 78 L N -1.208 119.862 121.223 -0.256 0.000 2.046 78 L HA -0.184 4.156 4.340 0.000 0.000 0.208 78 L C 2.588 179.343 176.870 -0.192 0.000 1.077 78 L CA 1.281 55.828 54.840 -0.487 0.000 0.747 78 L CB -0.693 41.087 42.059 -0.465 0.000 0.896 78 L HN 0.446 nan 8.230 nan 0.000 0.432 79 L N 0.133 121.308 121.223 -0.078 0.000 2.042 79 L HA -0.199 4.141 4.340 0.000 0.000 0.210 79 L C 2.770 179.612 176.870 -0.047 0.000 1.076 79 L CA 1.726 56.539 54.840 -0.045 0.000 0.749 79 L CB -0.522 41.516 42.059 -0.035 0.000 0.893 79 L HN 0.088 nan 8.230 nan 0.000 0.432 80 R N -0.764 119.710 120.500 -0.043 0.000 2.081 80 R HA -0.198 4.142 4.340 0.000 0.000 0.235 80 R C 2.201 178.508 176.300 0.012 0.000 1.131 80 R CA 1.422 57.509 56.100 -0.021 0.000 0.960 80 R CB -0.325 29.962 30.300 -0.022 0.000 0.856 80 R HN 0.379 nan 8.270 nan 0.000 0.436 81 E N 0.707 120.926 120.200 0.032 0.000 2.106 81 E HA -0.167 4.184 4.350 0.000 0.000 0.192 81 E C 1.926 178.672 176.600 0.243 0.000 0.984 81 E CA 1.164 57.654 56.400 0.149 0.000 0.806 81 E CB -0.484 29.323 29.700 0.179 0.000 0.750 81 E HN 0.302 nan 8.360 nan 0.000 0.458 82 C N 0.344 119.782 119.300 0.230 0.000 2.393 82 C HA -0.131 4.329 4.460 0.000 0.000 0.276 82 C C 2.786 177.682 174.990 -0.157 0.000 1.215 82 C CA 1.928 60.886 59.018 -0.100 0.000 1.743 82 C CB -1.426 26.039 27.740 -0.457 0.000 2.044 82 C HN 0.555 nan 8.230 nan 0.000 0.464 83 A N -0.602 122.162 122.820 -0.092 0.000 1.933 83 A HA -0.134 4.186 4.320 0.000 0.000 0.218 83 A C 2.465 180.055 177.584 0.010 0.000 1.175 83 A CA 2.318 54.322 52.037 -0.055 0.000 0.628 83 A CB -1.299 17.679 19.000 -0.037 0.000 0.814 83 A HN 0.717 nan 8.150 nan 0.000 0.444 84 S N -0.659 115.067 115.700 0.043 0.000 2.368 84 S HA -0.184 4.286 4.470 0.000 0.000 0.225 84 S C 2.189 176.848 174.600 0.098 0.000 1.030 84 S CA 1.526 59.768 58.200 0.070 0.000 0.999 84 S CB -0.307 62.941 63.200 0.081 0.000 0.844 84 S HN 0.637 nan 8.310 nan 0.000 0.459 85 R N 0.041 120.621 120.500 0.132 0.000 2.073 85 R HA 0.018 4.358 4.340 0.000 0.000 0.229 85 R C 2.286 178.688 176.300 0.171 0.000 1.120 85 R CA 1.388 57.594 56.100 0.177 0.000 0.967 85 R CB -0.593 29.867 30.300 0.267 0.000 0.862 85 R HN 0.309 nan 8.270 nan 0.000 0.436 86 V N 1.261 121.249 119.914 0.123 0.000 2.332 86 V HA -0.270 3.850 4.120 0.000 0.000 0.248 86 V C 2.467 178.688 176.094 0.213 0.000 1.055 86 V CA 2.055 64.446 62.300 0.151 0.000 1.038 86 V CB -0.722 31.114 31.823 0.022 0.000 0.651 86 V HN 0.413 nan 8.190 nan 0.000 0.450 87 A N -1.063 121.833 122.820 0.127 0.000 1.902 87 A HA -0.239 4.082 4.320 0.000 0.000 0.217 87 A C 2.171 179.802 177.584 0.077 0.000 1.181 87 A CA 1.578 53.673 52.037 0.096 0.000 0.623 87 A CB -0.455 18.581 19.000 0.060 0.000 0.818 87 A HN 0.498 nan 8.150 nan 0.000 0.443 88 Q N -0.670 119.183 119.800 0.088 0.000 2.224 88 Q HA 0.020 4.360 4.340 0.000 0.000 0.203 88 Q C 2.183 178.220 176.000 0.063 0.000 0.970 88 Q CA 1.327 57.169 55.803 0.066 0.000 0.865 88 Q CB -0.642 28.142 28.738 0.077 0.000 0.922 88 Q HN 0.655 nan 8.270 nan 0.000 0.445 89 A N -0.611 122.283 122.820 0.125 0.000 2.209 89 A HA 0.247 4.568 4.320 0.000 0.000 0.212 89 A C 1.415 178.957 177.584 -0.069 0.000 1.158 89 A CA 1.267 53.388 52.037 0.140 0.000 0.742 89 A CB -0.141 19.066 19.000 0.345 0.000 0.790 89 A HN 0.416 nan 8.150 nan 0.000 0.472 90 G N -2.740 105.987 108.800 -0.122 0.000 2.159 90 G HA2 -0.144 3.816 3.960 0.000 0.000 0.170 90 G HA3 -0.144 3.816 3.960 0.000 0.000 0.170 90 G C -0.172 174.458 174.900 -0.449 0.000 1.007 90 G CA -0.180 44.721 45.100 -0.332 0.000 0.672 90 G HN 0.298 nan 8.290 nan 0.000 0.507 91 F N 1.316 121.263 119.950 -0.005 0.000 2.443 91 F HA 0.774 5.302 4.527 0.001 0.000 0.335 91 F C 0.594 176.386 175.800 -0.014 0.000 1.104 91 F CA -0.429 57.563 58.000 -0.014 0.000 1.013 91 F CB 2.081 41.081 39.000 -0.001 0.000 1.136 91 F HN 0.277 nan 8.300 nan 0.000 0.470 92 A N 4.146 127.059 122.820 0.156 0.000 2.305 92 A HA 0.737 5.057 4.320 0.000 0.000 0.322 92 A C -0.414 177.235 177.584 0.108 0.000 1.187 92 A CA -0.655 51.438 52.037 0.095 0.000 0.825 92 A CB 0.273 19.300 19.000 0.045 0.000 1.164 92 A HN 0.743 nan 8.150 nan 0.000 0.498 93 I N 2.723 123.339 120.570 0.076 0.000 2.441 93 I HA 0.213 4.383 4.170 0.000 0.000 0.287 93 I C 1.162 177.321 176.117 0.070 0.000 1.049 93 I CA -0.486 60.850 61.300 0.061 0.000 1.381 93 I CB 0.829 38.845 38.000 0.026 0.000 1.409 93 I HN 0.733 nan 8.210 nan 0.000 0.523 94 R N 4.003 124.557 120.500 0.090 0.000 2.142 94 R HA 0.213 4.553 4.340 0.000 0.000 0.204 94 R C 0.140 176.476 176.300 0.061 0.000 1.059 94 R CA 0.535 56.695 56.100 0.100 0.000 1.055 94 R CB -0.154 30.251 30.300 0.175 0.000 0.976 94 R HN 0.874 nan 8.270 nan 0.000 0.483 95 N N -0.954 117.774 118.700 0.046 0.000 2.961 95 N HA 0.103 4.843 4.740 0.000 0.000 0.245 95 N C -1.580 173.937 175.510 0.013 0.000 1.404 95 N CA -0.450 52.614 53.050 0.023 0.000 0.880 95 N CB 1.837 40.333 38.487 0.016 0.000 1.461 95 N HN -0.239 nan 8.380 nan 0.000 0.510 96 V N 0.621 120.538 119.914 0.005 0.000 2.709 96 V HA 0.475 4.596 4.120 0.000 0.000 0.308 96 V C -1.017 175.077 176.094 -0.000 0.000 1.062 96 V CA -0.457 61.842 62.300 -0.000 0.000 0.901 96 V CB 1.647 33.466 31.823 -0.007 0.000 1.003 96 V HN 0.889 nan 8.190 nan 0.000 0.425 97 D N 2.193 122.593 120.400 0.001 0.000 2.547 97 D HA 0.855 5.495 4.640 0.000 0.000 0.231 97 D C -0.754 175.549 176.300 0.005 0.000 1.099 97 D CA -0.016 53.985 54.000 0.001 0.000 0.901 97 D CB 2.554 43.355 40.800 0.001 0.000 1.478 97 D HN 0.778 nan 8.370 nan 0.000 0.471 98 S N 0.014 115.717 115.700 0.004 0.000 2.587 98 S HA 0.751 5.221 4.470 0.000 0.000 0.269 98 S C -1.365 173.238 174.600 0.005 0.000 1.154 98 S CA -0.832 57.372 58.200 0.007 0.000 0.824 98 S CB 1.642 64.843 63.200 0.002 0.000 1.118 98 S HN 0.311 nan 8.310 nan 0.000 0.462 99 T N 1.488 116.047 114.554 0.009 0.000 2.921 99 T HA 0.571 4.922 4.350 0.000 0.000 0.297 99 T C -0.780 173.920 174.700 0.000 0.000 1.013 99 T CA -0.452 61.652 62.100 0.006 0.000 0.990 99 T CB 0.811 69.687 68.868 0.013 0.000 1.023 99 T HN 0.636 nan 8.240 nan 0.000 0.447 100 I N 3.343 123.908 120.570 -0.009 0.000 2.359 100 I HA 0.479 4.649 4.170 0.000 0.000 0.294 100 I C -0.394 175.714 176.117 -0.014 0.000 0.987 100 I CA -0.784 60.506 61.300 -0.017 0.000 1.225 100 I CB 1.256 39.239 38.000 -0.028 0.000 1.366 100 I HN 0.479 nan 8.210 nan 0.000 0.466 101 I N 6.194 126.758 120.570 -0.010 0.000 2.354 101 I HA 0.666 4.837 4.170 0.000 0.000 0.286 101 I C -0.069 176.039 176.117 -0.016 0.000 1.007 101 I CA -0.240 61.053 61.300 -0.011 0.000 1.167 101 I CB 1.314 39.313 38.000 -0.002 0.000 1.320 101 I HN 0.640 nan 8.210 nan 0.000 0.458 102 A N 4.510 127.312 122.820 -0.030 0.000 2.459 102 A HA 0.453 4.773 4.320 0.000 0.000 0.296 102 A C 0.095 177.651 177.584 -0.047 0.000 1.039 102 A CA -0.490 51.522 52.037 -0.042 0.000 0.698 102 A CB 1.919 20.873 19.000 -0.077 0.000 1.261 102 A HN 0.598 nan 8.150 nan 0.000 0.405 103 Q N 1.135 120.916 119.800 -0.032 0.000 2.167 103 Q HA 0.324 4.664 4.340 0.000 0.000 0.202 103 Q C 0.469 176.446 176.000 -0.039 0.000 0.970 103 Q CA 2.115 57.905 55.803 -0.022 0.000 0.855 103 Q CB 0.103 28.844 28.738 0.005 0.000 0.911 103 Q HN 1.452 nan 8.270 nan 0.000 0.438 104 A N -0.433 122.332 122.820 -0.092 0.000 2.604 104 A HA 0.645 4.966 4.320 0.000 0.000 0.295 104 A C -2.758 174.506 177.584 -0.533 0.000 1.067 104 A CA -1.228 50.694 52.037 -0.191 0.000 0.683 104 A CB 1.012 19.991 19.000 -0.036 0.000 1.281 104 A HN 0.100 nan 8.150 nan 0.000 0.407 105 P HA 0.550 nan 4.420 nan 0.000 0.302 105 P C -0.161 177.051 177.300 -0.146 0.000 1.307 105 P CA -0.266 62.626 63.100 -0.347 0.000 0.754 105 P CB 0.398 31.902 31.700 -0.325 0.000 1.298 106 K N 0.524 120.895 120.400 -0.048 0.000 2.416 106 K HA 0.154 4.474 4.320 0.000 0.000 0.283 106 K C 0.902 177.523 176.600 0.036 0.000 1.037 106 K CA 0.175 56.454 56.287 -0.013 0.000 0.995 106 K CB -1.268 31.229 32.500 -0.004 0.000 0.938 106 K HN 0.448 nan 8.250 nan 0.000 0.475 107 L N 1.572 122.811 121.223 0.027 0.000 2.513 107 L HA 0.105 4.445 4.340 0.000 0.000 0.222 107 L C 2.923 179.828 176.870 0.059 0.000 1.096 107 L CA 0.758 55.653 54.840 0.091 0.000 0.857 107 L CB -0.007 42.068 42.059 0.025 0.000 1.026 107 L HN 0.839 nan 8.230 nan 0.000 0.469 108 A N 1.570 124.385 122.820 -0.009 0.000 1.927 108 A HA -0.163 4.157 4.320 0.000 0.000 0.220 108 A C -0.115 177.409 177.584 -0.100 0.000 1.185 108 A CA 1.870 53.882 52.037 -0.042 0.000 0.639 108 A CB -1.776 17.199 19.000 -0.043 0.000 0.820 108 A HN 0.285 nan 8.150 nan 0.000 0.451 109 P HA -0.095 nan 4.420 nan 0.000 0.225 109 P C 0.645 177.706 177.300 -0.399 0.000 1.148 109 P CA 1.090 63.977 63.100 -0.355 0.000 0.779 109 P CB -0.123 31.259 31.700 -0.530 0.000 0.780 110 H N -2.090 116.965 119.070 -0.025 0.000 2.586 110 H HA 0.203 4.759 4.556 0.000 0.000 0.273 110 H C 1.769 177.081 175.328 -0.027 0.000 0.997 110 H CA -0.119 55.913 56.048 -0.027 0.000 1.177 110 H CB 0.255 29.997 29.762 -0.033 0.000 1.471 110 H HN 0.083 nan 8.280 nan 0.000 0.538 111 I N 1.228 121.822 120.570 0.041 0.000 2.179 111 I HA -0.228 3.942 4.170 0.000 0.000 0.242 111 I C 1.853 177.976 176.117 0.011 0.000 1.088 111 I CA 1.187 62.499 61.300 0.021 0.000 1.357 111 I CB -0.553 37.447 38.000 -0.000 0.000 1.051 111 I HN 0.167 nan 8.210 nan 0.000 0.409 112 D N 0.926 121.327 120.400 0.001 0.000 2.144 112 D HA -0.114 4.526 4.640 0.000 0.000 0.199 112 D C 2.213 178.517 176.300 0.007 0.000 0.984 112 D CA 1.452 55.451 54.000 -0.001 0.000 0.834 112 D CB 0.211 41.006 40.800 -0.009 0.000 0.955 112 D HN 0.310 nan 8.370 nan 0.000 0.465 113 A N 0.843 123.675 122.820 0.019 0.000 1.898 113 A HA -0.153 4.167 4.320 0.000 0.000 0.216 113 A C 2.274 179.865 177.584 0.013 0.000 1.181 113 A CA 1.155 53.206 52.037 0.023 0.000 0.620 113 A CB -0.468 18.561 19.000 0.049 0.000 0.819 113 A HN 0.135 nan 8.150 nan 0.000 0.442 114 M N -1.139 118.470 119.600 0.015 0.000 2.086 114 M HA -0.145 4.335 4.480 0.000 0.000 0.261 114 M C 2.395 178.692 176.300 -0.006 0.000 1.067 114 M CA 1.577 56.876 55.300 -0.002 0.000 1.116 114 M CB -0.358 32.240 32.600 -0.003 0.000 1.348 114 M HN 0.328 nan 8.290 nan 0.000 0.407 115 R N 0.322 120.821 120.500 -0.003 0.000 2.081 115 R HA -0.098 4.242 4.340 0.000 0.000 0.235 115 R C 2.401 178.698 176.300 -0.006 0.000 1.131 115 R CA 1.539 57.636 56.100 -0.005 0.000 0.960 115 R CB -0.617 29.681 30.300 -0.004 0.000 0.856 115 R HN 0.392 nan 8.270 nan 0.000 0.436 116 A N 1.660 124.477 122.820 -0.004 0.000 1.902 116 A HA -0.200 4.120 4.320 0.000 0.000 0.217 116 A C 1.741 179.321 177.584 -0.007 0.000 1.181 116 A CA 1.618 53.652 52.037 -0.004 0.000 0.623 116 A CB -0.458 18.541 19.000 -0.002 0.000 0.818 116 A HN 0.262 nan 8.150 nan 0.000 0.443 117 N N 0.157 118.851 118.700 -0.010 0.000 2.084 117 N HA -0.090 4.651 4.740 0.000 0.000 0.190 117 N C 1.659 177.158 175.510 -0.017 0.000 1.030 117 N CA 1.626 54.667 53.050 -0.015 0.000 0.849 117 N CB -0.484 37.991 38.487 -0.020 0.000 1.012 117 N HN 0.576 nan 8.380 nan 0.000 0.423 118 I N 1.102 121.661 120.570 -0.017 0.000 2.202 118 I HA -0.202 3.968 4.170 0.000 0.000 0.242 118 I C 2.338 178.446 176.117 -0.015 0.000 1.091 118 I CA 1.017 62.306 61.300 -0.019 0.000 1.368 118 I CB -0.332 37.657 38.000 -0.018 0.000 1.058 118 I HN 0.046 nan 8.210 nan 0.000 0.410 119 A N 0.813 123.627 122.820 -0.011 0.000 1.902 119 A HA -0.187 4.133 4.320 0.000 0.000 0.217 119 A C 2.552 180.131 177.584 -0.007 0.000 1.181 119 A CA 1.940 53.973 52.037 -0.007 0.000 0.623 119 A CB -0.900 18.098 19.000 -0.004 0.000 0.818 119 A HN 0.435 nan 8.150 nan 0.000 0.443 120 A N 0.114 122.929 122.820 -0.008 0.000 1.883 120 A HA -0.218 4.102 4.320 0.000 0.000 0.217 120 A C 1.782 179.360 177.584 -0.010 0.000 1.186 120 A CA 1.971 54.004 52.037 -0.008 0.000 0.624 120 A CB -0.655 18.340 19.000 -0.009 0.000 0.822 120 A HN 0.460 nan 8.150 nan 0.000 0.444 121 D N -0.188 120.203 120.400 -0.014 0.000 2.178 121 D HA -0.056 4.584 4.640 0.000 0.000 0.202 121 D C 1.609 177.898 176.300 -0.018 0.000 0.974 121 D CA 0.909 54.899 54.000 -0.018 0.000 0.841 121 D CB -0.189 40.596 40.800 -0.025 0.000 0.953 121 D HN 0.468 nan 8.370 nan 0.000 0.478 122 L N 0.075 121.288 121.223 -0.017 0.000 2.592 122 L HA 0.057 4.397 4.340 0.000 0.000 0.227 122 L C 0.166 177.033 176.870 -0.005 0.000 1.127 122 L CA -0.145 54.686 54.840 -0.015 0.000 0.884 122 L CB -0.037 42.011 42.059 -0.018 0.000 1.065 122 L HN -0.106 nan 8.230 nan 0.000 0.457 123 D N 1.396 121.794 120.400 -0.003 0.000 2.689 123 D HA -0.216 4.425 4.640 0.000 0.000 0.237 123 D C -0.535 175.768 176.300 0.005 0.000 1.148 123 D CA 0.757 54.759 54.000 0.002 0.000 0.656 123 D CB -0.911 39.892 40.800 0.005 0.000 1.050 123 D HN 0.183 nan 8.370 nan 0.000 0.426 124 L N 0.022 121.247 121.223 0.003 0.000 2.342 124 L HA 0.610 4.950 4.340 0.000 0.000 0.271 124 L C -1.724 175.149 176.870 0.006 0.000 1.008 124 L CA -2.130 52.714 54.840 0.007 0.000 0.818 124 L CB 1.685 43.748 42.059 0.006 0.000 1.296 124 L HN -0.097 nan 8.230 nan 0.000 0.427 125 P HA -0.014 nan 4.420 nan 0.000 0.266 125 P C 0.494 177.797 177.300 0.004 0.000 1.195 125 P CA -0.369 62.734 63.100 0.007 0.000 0.768 125 P CB 0.666 32.371 31.700 0.009 0.000 0.838 126 L N 2.993 124.218 121.223 0.002 0.000 2.081 126 L HA -0.194 4.147 4.340 0.000 0.000 0.212 126 L C 1.492 178.363 176.870 0.001 0.000 1.080 126 L CA 2.061 56.901 54.840 0.001 0.000 0.754 126 L CB -1.096 40.963 42.059 -0.001 0.000 0.893 126 L HN 0.439 nan 8.230 nan 0.000 0.433 127 D N -1.577 118.824 120.400 0.002 0.000 2.352 127 D HA -0.147 4.493 4.640 0.000 0.000 0.232 127 D C 1.543 177.845 176.300 0.004 0.000 1.055 127 D CA 0.539 54.540 54.000 0.002 0.000 0.891 127 D CB -0.292 40.509 40.800 0.002 0.000 0.897 127 D HN 0.368 nan 8.370 nan 0.000 0.529 128 R N -0.379 120.124 120.500 0.006 0.000 2.472 128 R HA 0.289 4.629 4.340 0.000 0.000 0.279 128 R C -0.503 175.800 176.300 0.005 0.000 0.953 128 R CA -0.157 55.948 56.100 0.008 0.000 1.088 128 R CB 1.436 31.745 30.300 0.015 0.000 1.197 128 R HN 0.011 nan 8.270 nan 0.000 0.536 129 V N 1.063 120.978 119.914 0.001 0.000 2.531 129 V HA 0.307 4.427 4.120 0.000 0.000 0.301 129 V C -0.922 175.170 176.094 -0.003 0.000 1.034 129 V CA -1.041 61.258 62.300 -0.002 0.000 0.865 129 V CB 1.853 33.674 31.823 -0.004 0.000 0.995 129 V HN 0.113 nan 8.190 nan 0.000 0.424 130 N N 2.795 121.493 118.700 -0.003 0.000 2.225 130 N HA 0.771 5.512 4.740 0.000 0.000 0.298 130 N C -1.562 173.946 175.510 -0.004 0.000 1.076 130 N CA -0.341 52.707 53.050 -0.004 0.000 0.792 130 N CB 2.328 40.813 38.487 -0.003 0.000 1.498 130 N HN 0.388 nan 8.380 nan 0.000 0.474 131 V N 2.620 122.532 119.914 -0.005 0.000 2.577 131 V HA 0.509 4.629 4.120 0.000 0.000 0.303 131 V C -0.539 175.552 176.094 -0.005 0.000 1.042 131 V CA -0.762 61.535 62.300 -0.005 0.000 0.872 131 V CB 1.699 33.518 31.823 -0.006 0.000 0.998 131 V HN 0.604 nan 8.190 nan 0.000 0.423 132 K N 2.684 123.081 120.400 -0.004 0.000 2.267 132 K HA 0.925 5.245 4.320 0.000 0.000 0.246 132 K C -0.660 175.936 176.600 -0.006 0.000 0.954 132 K CA -0.715 55.569 56.287 -0.005 0.000 0.824 132 K CB 2.687 35.185 32.500 -0.003 0.000 1.167 132 K HN 0.775 nan 8.250 nan 0.000 0.431 133 A N 2.075 124.890 122.820 -0.008 0.000 2.371 133 A HA 0.656 4.976 4.320 0.000 0.000 0.311 133 A C -1.112 176.465 177.584 -0.012 0.000 1.068 133 A CA -0.757 51.273 52.037 -0.011 0.000 0.744 133 A CB 1.065 20.058 19.000 -0.011 0.000 1.239 133 A HN 0.467 nan 8.150 nan 0.000 0.435 134 K N 0.874 121.265 120.400 -0.014 0.000 2.469 134 K HA 0.605 4.926 4.320 0.000 0.000 0.254 134 K C -0.118 176.470 176.600 -0.020 0.000 0.939 134 K CA -0.353 55.926 56.287 -0.014 0.000 0.812 134 K CB 2.043 34.537 32.500 -0.010 0.000 1.301 134 K HN 0.945 nan 8.250 nan 0.000 0.433 135 T N -1.855 112.687 114.554 -0.020 0.000 2.862 135 T HA 0.283 4.633 4.350 0.000 0.000 0.276 135 T C 0.549 175.234 174.700 -0.025 0.000 0.974 135 T CA -0.333 61.753 62.100 -0.023 0.000 0.966 135 T CB 0.830 69.686 68.868 -0.019 0.000 1.072 135 T HN 0.401 nan 8.240 nan 0.000 0.538 136 N N 0.210 118.892 118.700 -0.031 0.000 2.273 136 N HA 0.131 4.871 4.740 0.000 0.000 0.231 136 N C -0.369 175.119 175.510 -0.036 0.000 1.134 136 N CA -0.111 52.913 53.050 -0.043 0.000 0.856 136 N CB -0.375 38.069 38.487 -0.072 0.000 1.068 136 N HN 0.629 nan 8.380 nan 0.000 0.510 137 E N 0.780 120.965 120.200 -0.024 0.000 2.360 137 E HA -0.289 4.061 4.350 0.000 0.000 0.238 137 E C -0.417 176.172 176.600 -0.017 0.000 1.186 137 E CA 0.621 57.010 56.400 -0.018 0.000 0.719 137 E CB -1.330 28.360 29.700 -0.017 0.000 1.236 137 E HN 0.574 nan 8.360 nan 0.000 0.386 138 K N -2.097 118.293 120.400 -0.017 0.000 3.341 138 K HA -0.222 4.099 4.320 0.000 0.000 0.305 138 K C 0.295 176.884 176.600 -0.019 0.000 1.270 138 K CA 1.127 57.408 56.287 -0.011 0.000 0.897 138 K CB -1.322 31.177 32.500 -0.002 0.000 1.264 138 K HN 0.254 nan 8.250 nan 0.000 0.468 139 L N 0.845 122.046 121.223 -0.037 0.000 2.307 139 L HA 0.510 4.851 4.340 0.000 0.000 0.282 139 L C 1.234 178.050 176.870 -0.089 0.000 1.051 139 L CA 0.514 55.324 54.840 -0.049 0.000 0.804 139 L CB 1.532 43.561 42.059 -0.051 0.000 1.197 139 L HN 0.374 nan 8.230 nan 0.000 0.431 140 G N 1.812 110.568 108.800 -0.073 0.000 2.750 140 G HA2 -0.365 3.595 3.960 0.000 0.000 0.228 140 G HA3 -0.365 3.595 3.960 0.000 0.000 0.228 140 G C 0.128 174.974 174.900 -0.091 0.000 1.367 140 G CA 0.483 45.512 45.100 -0.117 0.000 0.871 140 G HN 0.855 nan 8.290 nan 0.000 0.560 141 Y N -1.282 119.036 120.300 0.030 0.000 2.256 141 Y HA 0.117 4.668 4.550 0.001 0.000 0.288 141 Y C 2.732 178.653 175.900 0.034 0.000 1.155 141 Y CA 1.771 59.891 58.100 0.032 0.000 1.203 141 Y CB -0.675 37.806 38.460 0.035 0.000 0.980 141 Y HN 0.400 nan 8.280 nan 0.000 0.530 142 L N 0.693 121.755 121.223 -0.268 0.000 2.017 142 L HA -0.082 4.258 4.340 0.000 0.000 0.208 142 L C 2.821 179.670 176.870 -0.036 0.000 1.073 142 L CA 1.365 56.150 54.840 -0.092 0.000 0.745 142 L CB -1.155 40.788 42.059 -0.194 0.000 0.894 142 L HN 0.503 nan 8.230 nan 0.000 0.432 143 G N -0.367 108.391 108.800 -0.070 0.000 2.443 143 G HA2 -0.198 3.762 3.960 0.000 0.000 0.219 143 G HA3 -0.198 3.762 3.960 0.000 0.000 0.219 143 G C 1.664 176.570 174.900 0.010 0.000 1.131 143 G CA 0.198 45.281 45.100 -0.029 0.000 0.775 143 G HN 0.307 nan 8.290 nan 0.000 0.547 144 R N -0.221 120.298 120.500 0.032 0.000 2.317 144 R HA 0.236 4.576 4.340 0.000 0.000 0.208 144 R C 1.548 177.895 176.300 0.079 0.000 0.914 144 R CA 0.395 56.529 56.100 0.057 0.000 1.060 144 R CB 0.245 30.585 30.300 0.067 0.000 1.015 144 R HN 0.315 nan 8.270 nan 0.000 0.498 145 G N 1.721 110.572 108.800 0.085 0.000 2.176 145 G HA2 -0.296 3.664 3.960 0.000 0.000 0.252 145 G HA3 -0.296 3.664 3.960 0.000 0.000 0.252 145 G C 0.341 175.318 174.900 0.128 0.000 1.024 145 G CA 0.357 45.522 45.100 0.109 0.000 0.755 145 G HN 0.458 nan 8.290 nan 0.000 0.507 146 E N -0.652 119.636 120.200 0.146 0.000 2.474 146 E HA 0.413 4.764 4.350 0.000 0.000 0.194 146 E C 1.361 178.052 176.600 0.152 0.000 1.041 146 E CA 0.496 56.982 56.400 0.143 0.000 0.874 146 E CB 0.608 30.399 29.700 0.152 0.000 0.914 146 E HN 0.787 nan 8.360 nan 0.000 0.498 147 G N 0.400 109.318 108.800 0.196 0.000 2.559 147 G HA2 0.568 4.528 3.960 0.000 0.000 0.291 147 G HA3 0.568 4.528 3.960 0.000 0.000 0.291 147 G C -1.640 173.357 174.900 0.161 0.000 1.424 147 G CA -0.809 44.401 45.100 0.183 0.000 0.786 147 G HN -0.013 nan 8.290 nan 0.000 0.485 148 I N 0.333 120.978 120.570 0.125 0.000 2.582 148 I HA 0.432 4.602 4.170 0.000 0.000 0.292 148 I C -0.402 175.753 176.117 0.062 0.000 1.066 148 I CA -0.650 60.693 61.300 0.071 0.000 1.053 148 I CB 2.525 40.536 38.000 0.020 0.000 1.241 148 I HN 0.645 nan 8.210 nan 0.000 0.421 149 E N 4.784 125.005 120.200 0.034 0.000 2.221 149 E HA 0.820 5.170 4.350 0.000 0.000 0.268 149 E C -1.477 175.095 176.600 -0.047 0.000 0.933 149 E CA -0.697 55.691 56.400 -0.022 0.000 0.809 149 E CB 2.166 31.891 29.700 0.042 0.000 1.190 149 E HN 0.699 nan 8.360 nan 0.000 0.406 150 A N 3.318 126.074 122.820 -0.108 0.000 2.435 150 A HA 0.506 4.827 4.320 0.000 0.000 0.304 150 A C -1.245 176.317 177.584 -0.037 0.000 1.064 150 A CA -0.674 51.329 52.037 -0.057 0.000 0.727 150 A CB 1.686 20.657 19.000 -0.049 0.000 1.284 150 A HN 0.666 nan 8.150 nan 0.000 0.415 151 Q N -0.077 119.738 119.800 0.025 0.000 2.375 151 Q HA 0.733 5.073 4.340 0.000 0.000 0.271 151 Q C -0.727 175.302 176.000 0.049 0.000 1.074 151 Q CA -0.777 55.071 55.803 0.076 0.000 0.808 151 Q CB 2.616 31.412 28.738 0.097 0.000 1.327 151 Q HN 1.071 nan 8.270 nan 0.000 0.441 152 A N 0.919 123.774 122.820 0.058 0.000 2.539 152 A HA 0.933 5.253 4.320 0.000 0.000 0.296 152 A C -1.655 175.951 177.584 0.036 0.000 1.073 152 A CA -0.509 51.551 52.037 0.037 0.000 0.700 152 A CB 1.823 20.841 19.000 0.030 0.000 1.296 152 A HN 0.698 nan 8.150 nan 0.000 0.405 153 A N 0.248 123.080 122.820 0.021 0.000 2.393 153 A HA 0.934 5.255 4.320 0.000 0.000 0.306 153 A C -0.341 177.247 177.584 0.006 0.000 1.050 153 A CA 0.047 52.093 52.037 0.015 0.000 0.724 153 A CB 1.425 20.433 19.000 0.013 0.000 1.248 153 A HN 2.500 nan 8.150 nan 0.000 0.424 154 A N 1.203 124.024 122.820 0.002 0.000 2.449 154 A HA 0.736 5.056 4.320 0.000 0.000 0.302 154 A C -1.471 176.117 177.584 0.007 0.000 1.048 154 A CA -0.428 51.607 52.037 -0.003 0.000 0.708 154 A CB 1.346 20.334 19.000 -0.022 0.000 1.274 154 A HN 1.757 nan 8.150 nan 0.000 0.410 155 L N 3.219 124.458 121.223 0.026 0.000 2.333 155 L HA 0.816 5.157 4.340 0.000 0.000 0.280 155 L C -0.354 176.577 176.870 0.102 0.000 1.004 155 L CA -0.372 54.507 54.840 0.066 0.000 0.820 155 L CB 1.791 43.888 42.059 0.064 0.000 1.247 155 L HN 1.047 nan 8.230 nan 0.000 0.416 156 V N 2.994 122.986 119.914 0.129 0.000 3.126 156 V HA 0.884 5.005 4.120 0.000 0.000 0.314 156 V C -1.356 174.875 176.094 0.228 0.000 1.138 156 V CA -0.804 61.584 62.300 0.146 0.000 1.034 156 V CB 1.892 33.741 31.823 0.043 0.000 1.075 156 V HN 0.696 nan 8.190 nan 0.000 0.442 157 V N 1.289 121.314 119.914 0.184 0.000 2.733 157 V HA 0.691 4.812 4.120 0.000 0.000 0.306 157 V C -0.011 176.123 176.094 0.067 0.000 1.084 157 V CA -0.549 61.742 62.300 -0.014 0.000 0.905 157 V CB 1.835 33.390 31.823 -0.447 0.000 1.010 157 V HN 1.280 nan 8.190 nan 0.000 0.424 158 R N 0.000 120.496 120.500 -0.006 0.000 2.786 158 R HA 0.000 4.340 4.340 0.000 0.000 0.208 158 R CA 0.000 55.898 56.100 -0.336 0.000 0.921 158 R CB 0.000 30.065 30.300 -0.392 0.000 0.687 158 R HN 0.000 nan 8.270 nan 0.000 0.535